MMsINC Database Search


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MMsINC code: MMs00144016

Type: Neutral
Formula: C₂₀H₂₄N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)N1CCC(CC1)C(=O)N)C

InChI:

InChI=1/C20H24N6O3/c1-23-17-15(18(28)24(2)20(23)29)26(12-13-6-4-3-5-7-13)19(22-17)25-10-8-14(9-11-25)16(21)27/h3-7,14H,8-12H2,1-2H3,(H2,21,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2976 kcal/mol

Physical Properties
Molecular Weight: 396.451 g/mol	logS: -3.5728	SlogP: 1.5413	Reactive groups: 0

Topological Properties
Globularity: 0.120961	Sterimol/B1: 2.182	Sterimol/B2: 2.32644	Sterimol/B3: 4.98921
Sterimol/B4: 10.5338	Sterimol/L: 16.5803

Surface and Volume Properties
Accessible surface: 631.094	Positive charged surface: 460.968	Negative charged surface: 170.125	Volume: 368.375
Hydrophobic surface: 439.65	Hydrophilic surface: 191.444

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.